Global minima of protonated water clusters
作者： Matthew P. Hodges , David J. Wales
DOI: 10.1016/S0009-2614(00)00584-4
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摘要: Abstract Candidate global minima are obtained for H3O+⋯(H2O)n clusters with n⩽20 using a basin-hopping algorithm and an empirical, polarizable model potential. We have reoptimized the lowest each system more accurate find extensive reordering of potential energy surfaces, especially larger n. For both potentials distorted dodecahedron surrounding H2O molecule is minimum n=20, in good agreement experiment. The gap between latter structure H3O+ centre about 10–20 kJ mol−1.
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